Wall clock time and date at job start Tue Jan 14 2020 12:22:39 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21926 * 1 3 3 O 1.21916 * 120.00234 * 2 1 4 4 C 1.50700 * 119.99354 * 179.73780 * 2 1 3 5 5 C 1.53778 * 113.62004 * 52.49620 * 4 2 1 6 6 C 1.53780 * 87.08347 * 139.98048 * 5 4 2 7 7 N 1.46494 * 113.61683 * 220.02017 * 6 5 4 8 8 C 1.34778 * 120.00181 * 204.99657 * 7 6 5 9 9 O 1.21582 * 119.99871 * 0.02562 * 8 7 6 10 10 N 1.34780 * 119.99907 * 179.97438 * 8 7 6 11 11 C 1.39941 * 119.99810 * 175.38025 * 10 8 7 12 12 C 1.38868 * 120.07005 * 215.36040 * 11 10 8 13 13 C 1.38112 * 119.93538 * 179.97438 * 12 11 10 14 14 C 1.38286 * 120.06487 * 359.97438 * 13 12 11 15 Xx 1.80996 * 119.92815 * 179.97438 * 14 13 12 16 15 F 9.67586 * 166.85637 * 25.83115 * 7 1 2 17 16 F 1.60994 * 89.99958 * 134.99883 * 15 14 13 18 17 F 1.61004 * 89.99940 * 315.00224 * 15 14 13 19 18 F 1.60995 * 90.00009 * 225.00182 * 15 14 13 20 19 F 1.61005 * 89.99889 * 44.99826 * 15 14 13 21 20 C 1.38278 * 120.14173 * 359.97438 * 14 13 12 22 21 C 1.38118 * 120.07104 * 359.79242 * 21 14 13 23 22 C 1.53777 * 113.61324 * 149.99708 * 4 2 1 24 23 H 1.09006 * 112.84810 * 281.18365 * 4 2 1 25 24 H 1.08997 * 113.61527 * 254.52939 * 5 4 2 26 25 H 1.09002 * 113.61273 * 25.43301 * 5 4 2 27 26 H 1.09004 * 113.61515 * 89.19881 * 6 5 4 28 27 H 0.97006 * 119.99895 * 25.00256 * 7 6 5 29 28 H 0.96999 * 119.99986 * 355.37066 * 10 8 7 30 29 H 1.08006 * 120.03053 * 359.94300 * 12 11 10 31 30 H 1.07992 * 119.96579 * 179.97438 * 13 12 11 32 31 H 1.07996 * 119.96299 * 180.02562 * 21 14 13 33 32 H 1.08001 * 120.03494 * 180.02562 * 22 21 14 34 33 H 1.09005 * 113.61736 * 334.56288 * 23 4 2 35 34 H 1.09008 * 113.61760 * 105.46757 * 23 4 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0060 5 6 1.5377 -2.2727 -1.1074 6 6 3.0256 -2.6227 -1.2763 7 7 3.4357 -2.7836 -2.6734 8 6 4.5016 -3.5498 -2.9790 9 8 5.1225 -4.1078 -2.0951 10 7 4.8785 -3.6981 -4.2645 11 6 6.0406 -4.4134 -4.5747 12 6 6.8369 -4.0182 -5.6415 13 6 7.9835 -4.7259 -5.9450 14 6 8.3391 -5.8268 -5.1873 15 9 11.1799 -7.5739 -5.9449 16 9 10.2353 -6.7901 -4.0279 17 9 9.4488 -6.7137 -7.1495 18 9 9.0358 -8.1351 -5.4194 19 9 10.6483 -5.3686 -5.7580 20 6 7.5488 -6.2222 -4.1238 21 6 6.4035 -5.5158 -3.8123 22 6 3.3373 -1.2319 -0.6989 23 1 2.0155 -1.7646 0.9935 24 1 0.9312 -3.1050 -0.7502 25 1 1.1053 -1.7741 -1.9748 26 1 3.3557 -3.4447 -0.6410 27 1 2.9401 -2.3386 -3.3787 28 1 4.3442 -3.3092 -4.9745 29 1 6.5597 -3.1586 -6.2337 30 1 8.6030 -4.4193 -6.7747 31 1 7.8294 -7.0822 -3.5337 32 1 5.7869 -5.8250 -2.9812 33 1 3.3969 -0.4487 -1.4548 34 1 4.1838 -1.2240 -0.0121 RHF calculation, no. of doubly occupied orbitals= 62 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300013477292.mol2 35 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:22:39 Heat of formation + Delta-G solvation = 273.827227 kcal Electronic energy + Delta-G solvation = -29182.842421 eV Core-core repulsion = 23705.923172 eV Total energy + Delta-G solvation = -5476.919249 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 327.091 amu Computer time = 9.24 seconds Orbital eigenvalues (eV) -43.83295 -43.52404 -42.74862 -42.63033 -42.05005 -41.52208 -39.88993 -38.57290 -36.25218 -35.42140 -33.48556 -32.36587 -32.26600 -30.01051 -25.36255 -25.10253 -24.16569 -23.13818 -21.48682 -20.16067 -19.21374 -18.33981 -17.64380 -16.50238 -16.19087 -15.87186 -15.52399 -15.21667 -14.95552 -14.77670 -14.56602 -14.43385 -14.09682 -14.01300 -13.72339 -13.54399 -13.41402 -13.28107 -13.02231 -12.76845 -12.70369 -12.62095 -12.59495 -12.46566 -12.25656 -12.00770 -11.97962 -11.87707 -11.57786 -11.29203 -10.89307 -10.70388 -10.60379 -10.35154 -10.20529 -9.99581 -9.92304 -9.34690 -8.95550 -7.70474 -7.59267 -7.07524 -4.38357 -3.54780 -2.40663 -0.15239 0.05751 1.91265 2.27614 2.75567 3.37753 3.55872 3.65635 3.89406 3.93806 4.49137 4.61415 4.89042 4.91565 4.98068 5.06875 5.16263 5.24108 5.31412 5.53414 5.63102 5.78574 5.89819 6.09444 6.24559 6.27430 6.40425 6.51249 6.68100 6.83438 7.11217 7.47170 8.01354 10.48593 10.88270 Molecular weight = 327.09amu Principal moments of inertia in cm(-1) A = 0.034184 B = 0.002248 C = 0.002234 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 818.903731 B =12453.320438 C =12527.812848 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.699 6.699 2 C 0.501 3.499 3 O -0.696 6.696 4 C -0.175 4.175 5 C -0.115 4.115 6 C 0.126 3.874 7 N -0.713 5.713 8 C 0.702 3.298 9 O -0.570 6.570 10 N -0.684 5.684 11 C 0.206 3.794 12 C -0.111 4.111 13 C -0.076 4.076 14 C 0.301 3.699 15 F -0.115 7.115 16 F -0.102 7.102 17 F -0.292 7.292 18 F -0.190 7.190 19 F -0.063 7.063 20 C -0.077 4.077 21 C -0.078 4.078 22 C -0.121 4.121 23 H 0.086 0.914 24 H 0.068 0.932 25 H 0.081 0.919 26 H 0.115 0.885 27 H 0.401 0.599 28 H 0.418 0.582 29 H 0.175 0.825 30 H 0.179 0.821 31 H 0.179 0.821 32 H 0.190 0.810 33 H 0.084 0.916 34 H 0.063 0.937 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.891 -13.189 -14.235 22.759 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.615 6.615 2 C 0.337 3.663 3 O -0.612 6.612 4 C -0.196 4.196 5 C -0.154 4.154 6 C 0.023 3.977 7 N -0.365 5.365 8 C 0.403 3.597 9 O -0.447 6.447 10 N -0.331 5.331 11 C 0.108 3.892 12 C -0.132 4.132 13 C -0.094 4.094 14 C 0.291 3.709 15 F -0.115 7.115 16 F -0.099 7.099 17 F -0.288 7.288 18 F -0.187 7.187 19 F -0.061 7.061 20 C -0.096 4.096 21 C -0.098 4.098 22 C -0.160 4.160 23 H 0.104 0.896 24 H 0.087 0.913 25 H 0.100 0.900 26 H 0.133 0.867 27 H 0.236 0.764 28 H 0.255 0.745 29 H 0.192 0.808 30 H 0.197 0.803 31 H 0.196 0.804 32 H 0.207 0.793 33 H 0.102 0.898 34 H 0.081 0.919 Dipole moment (debyes) X Y Z Total from point charges 12.122 -13.263 -13.345 22.382 hybrid contribution 0.748 -0.559 -1.037 1.395 sum 12.870 -13.822 -14.382 23.739 Atomic orbital electron populations 1.90630 1.17988 1.90460 1.62437 1.17981 0.86088 0.85903 0.76364 1.90625 1.74087 1.34223 1.62249 1.23502 0.96749 1.02176 0.97175 1.23051 0.93231 0.99061 1.00037 1.23009 0.96417 0.99145 0.79159 1.45429 1.29880 1.50420 1.10750 1.16009 0.81730 0.80332 0.81659 1.90937 1.55879 1.51947 1.45902 1.42785 1.25308 1.56419 1.08605 1.17874 0.87211 0.90198 0.93962 1.21014 0.90800 1.01017 1.00326 1.21451 0.95922 0.90886 1.01175 1.27105 0.63878 0.83196 0.96758 1.99973 1.17451 1.94424 1.99660 1.99938 1.98798 1.53502 1.57710 1.99935 1.56937 1.97451 1.74445 1.99914 1.67925 1.70216 1.80669 1.99932 1.97333 1.37599 1.71276 1.21594 0.89905 1.02441 0.95623 1.21637 0.93722 0.92467 1.02019 1.23168 0.97984 0.94927 0.99910 0.89552 0.91337 0.90025 0.86738 0.76422 0.74474 0.80757 0.80341 0.80419 0.79308 0.89764 0.91865 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 219. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.70 -23.94 17.88 -20.23 -0.36 -24.30 16 2 C 0.50 15.53 7.47 36.01 0.27 15.80 16 3 O -0.70 -23.75 17.41 -20.22 -0.35 -24.10 16 4 C -0.17 -3.93 4.23 -90.96 -0.38 -4.32 16 5 C -0.12 -2.02 7.29 -25.92 -0.19 -2.20 16 6 C 0.13 1.84 4.24 -67.12 -0.28 1.55 16 7 N -0.71 -7.47 5.36 -57.88 -0.31 -7.78 16 8 C 0.70 6.86 8.41 -86.91 -0.73 6.13 16 9 O -0.57 -7.38 13.38 5.29 0.07 -7.31 16 10 N -0.68 -3.57 5.34 -14.22 -0.08 -3.65 16 11 C 0.21 1.06 6.30 -83.69 -0.53 0.54 16 12 C -0.11 -0.35 9.97 -39.39 -0.39 -0.74 16 13 C -0.08 -0.40 8.61 -39.61 -0.34 -0.74 16 14 C 0.30 2.49 4.82 -39.55 -0.19 2.30 16 15 F -0.12 -1.99 16.66 2.25 0.04 -1.95 16 16 F -0.10 -1.35 15.30 2.25 0.03 -1.32 16 17 F -0.29 -4.52 15.31 2.25 0.03 -4.49 16 18 F -0.19 -2.84 15.31 2.25 0.03 -2.81 16 19 F -0.06 -0.81 15.30 2.25 0.03 -0.77 16 20 C -0.08 -0.51 8.61 -39.61 -0.34 -0.86 16 21 C -0.08 -0.49 8.69 -39.39 -0.34 -0.83 16 22 C -0.12 -2.27 7.10 -25.92 -0.18 -2.45 16 23 H 0.09 1.83 8.14 -51.93 -0.42 1.41 16 24 H 0.07 1.10 8.14 -51.93 -0.42 0.68 16 25 H 0.08 1.45 8.07 -51.93 -0.42 1.03 16 26 H 0.11 1.65 7.46 -51.93 -0.39 1.27 16 27 H 0.40 3.20 8.75 -40.82 -0.36 2.85 16 28 H 0.42 0.77 8.84 -40.82 -0.36 0.41 16 29 H 0.18 -0.03 8.06 -52.48 -0.42 -0.45 16 30 H 0.18 0.78 7.39 -52.49 -0.39 0.39 16 31 H 0.18 1.07 7.39 -52.49 -0.39 0.68 16 32 H 0.19 1.34 6.23 -52.49 -0.33 1.01 16 33 H 0.08 1.68 7.98 -51.93 -0.41 1.27 16 34 H 0.06 1.14 8.14 -51.92 -0.42 0.72 16 LS Contribution 317.57 15.07 4.79 4.79 Total: -1.00 -43.81 317.57 -4.44 -48.25 By element: Atomic # 1 Polarization: 16.00 SS G_CDS: -4.73 Total: 11.27 kcal Atomic # 6 Polarization: 17.82 SS G_CDS: -3.64 Total: 14.18 kcal Atomic # 7 Polarization: -11.05 SS G_CDS: -0.39 Total: -11.43 kcal Atomic # 8 Polarization: -55.07 SS G_CDS: -0.64 Total: -55.71 kcal Atomic # 9 Polarization: -11.51 SS G_CDS: 0.18 Total: -11.33 kcal Total LS contribution 4.79 Total: 4.79 kcal Total: -43.81 -4.44 -48.25 kcal The number of atoms in the molecule is 34 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300013477292.mol2 35 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 322.078 kcal (2) G-P(sol) polarization free energy of solvation -43.811 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 278.267 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.440 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.251 kcal (6) G-S(sol) free energy of system = (1) + (5) 273.827 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.24 seconds